[QE-users] A puzzle about the conflict between QE and vasp

[杜红波]

Hello!


I'm doing some calculation on relaxation of HCHO adsorbed on (TiO2)10 cluster. When I calculated them with pwscf, I found the energy of one structure is 1eV lower than the other one. It seems  this result didn't agree with earlier report in crystal TiO2. I calculated them with different pseudopotential and I got the same results. So I think maybe it necessary to calculate DOS and difference of charge density to  find out what happen. But when I optimize it with VASP, I got the totally opposite results, the first structure is about 0.5eV higher than the other which seems normal. I don't know why. 
I use qe-6.3. you can find the two input files in the attachment.  Could anybody help me about this question? Thank you!  

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